(E)-N'-hydroxy-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenimidamide

• ChemBase ID: 254433
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1c(occ1C/C(=N\O)/N)c1ccc(cc1)OC
• Canonical SMILES: O/N=C(\Cc1coc(n1)c1ccc(cc1)OC)/N
• InChI: InChI=1S/C12H13N3O3/c1-17-10-4-2-8(3-5-10)12-14-9(7-18-12)6-11(13)15-16/h2-5,7,16H,6H2,1H3,(H2,13,15)
• InChIKey: ICAPHUCFFSDVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethenimidamide
• Synonyms: N'-hydroxy-2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanimidamide

Database IDs

• MDL Number: MFCD09802177
• PubChem SID: 164310343
• PubChem CID: 43810476

CALCULATED PROPERTIES

• Acid pKa: 10.332521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0188586
• LogD (pH = 7.4): 1.0642885
• Log P: 1.0655386
• Molar Refractivity: 75.0338 cm^3
• Polarizability: 25.354923 Å^3
• Polar Surface Area: 93.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.153

Product Information

• Purity: 95%